5-(2-methyl-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 849373
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: n1c(noc1c1cc2cc(oc2cc1)C)C1COCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14N2O3/c1-9-6-12-7-10(2-3-13(12)19-9)15-16-14(17-20-15)11-4-5-18-8-11/h2-3,6-7,11H,4-5,8H2,1H3
• InChIKey: KVDWCAFMNMGBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methyl-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-methyl-1-benzofuran-5-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8187225
• LogD (pH = 7.4): 2.8187227
• Log P: 2.8187227
• 摩尔折射率: 84.3866 cm^3
• 极化性: 29.106417 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.43
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 2